REMARK  Name = BDB044997
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.082   2.568   2.084  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -2.007   2.747   1.507  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1       -1.379   1.665   0.637  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -0.175   1.895   0.029  0.00  0.00    +0.053 A 
ATOM      5  C   LIG    1        0.419   3.206   0.156  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1       -0.186   4.128   0.960  0.00  0.00    +0.089 A 
ATOM      7  S   LIG    1        0.588   5.617   1.045  0.00  0.00    -0.079 S 
ATOM      8  C   LIG    1        1.771   5.086  -0.086  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        1.550   3.782  -0.494  0.00  0.00    +0.019 A 
ATOM     10  N   LIG    1       -1.342   3.937   1.650  0.00  0.00    -0.316 N 
ATOM     11  H   LIG    1       -1.745   4.675   2.209  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1       -2.036   0.398   0.482  0.00  0.00    +0.146 A 
ATOM     13  N   LIG    1       -3.226   0.150   1.134  0.00  0.00    -0.338 N 
ATOM     14  H   LIG    1       -3.704   0.812   1.736  0.00  0.00    +0.167 HD
ATOM     15  C   LIG    1       -3.643  -1.119   0.833  0.00  0.00    +0.066 A 
ATOM     16  C   LIG    1       -2.664  -1.606  -0.020  0.00  0.00    +0.089 A 
ATOM     17  C   LIG    1       -2.781  -2.907  -0.529  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1       -3.891  -3.675  -0.155  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -4.863  -3.157   0.706  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -4.761  -1.860   1.222  0.00  0.00    +0.028 A 
ATOM     21  N   LIG    1       -1.686  -0.665  -0.230  0.00  0.00    -0.227 NA
ENDBRANCH   3  12
BRANCH   4  22
ATOM     22  N   LIG    1        0.497   0.936  -0.756  0.00  0.00    -0.338 N 
ATOM     23  H   LIG    1       -0.139   0.135  -0.896  0.00  0.00    +0.146 HD
BRANCH  22  24
ATOM     24  C   LIG    1        1.831   0.420  -0.401  0.00  0.00    +0.088 C 
ATOM     25  C   LIG    1        2.446  -0.314  -1.617  0.00  0.00    +0.013 C 
ATOM     26  C   LIG    1        1.690  -1.630  -1.879  0.00  0.00    +0.021 C 
ATOM     27  C   LIG    1        1.724  -2.508  -0.618  0.00  0.00    +0.085 C 
ATOM     28  N   LIG    1        2.470  -1.860   0.484  0.00  0.00    -0.301 NA
ATOM     29  C   LIG    1        3.851  -1.584   0.034  0.00  0.00    +0.085 C 
ATOM     30  C   LIG    1        3.884  -0.703  -1.227  0.00  0.00    +0.021 C 
ATOM     31  C   LIG    1        1.793  -0.573   0.795  0.00  0.00    +0.106 C 
ENDBRANCH  22  24
ENDBRANCH   4  22
TORSDOF 3